[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate

C9H16O5 — CID 134934783

IUPAC[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@H](C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-6(14-8(3)11)9(4,12)5-13-7(2)10/h6,12H,5H2,1-4H3/t6-,9-/m0/s1
InChIKeyBKAATYUEEQQNRD-RCOVLWMOSA-N
MW204.22 g/mol
LogP0.25
Rot. Bonds4

About [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate

[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate (PubChem CID 134934783) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
PubChem CID134934783
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@H](C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-6(14-8(3)11)9(4,12)5-13-7(2)10/h6,12H,5H2,1-4H3/t6-,9-/m0/s1
InChIKeyBKAATYUEEQQNRD-RCOVLWMOSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
3,3-dimethylpentan-2-yl acetate
CID 55253134
2,2-dimethylpropyl acetate
CID 13552
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
CID 134934696
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
[2-amino-2-(hydroxymethyl)-3-methylbutyl] acetate
CID 14391248
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate?
The IUPAC name of [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate (CID 134934783) is [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate.
What is the SMILES notation for [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate?
The canonical SMILES for [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate is CC(=O)OC[C@](C)(O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate?
The InChIKey is BKAATYUEEQQNRD-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(14-8(3)11)9(4,12)5-13-7(2)10/h6,12H,5H2,1-4H3/t6-,9-/m0/s1.
What are the key properties of [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate?
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate has a molecular weight of 204.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate is sourced from PubChem (CID 134934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).